3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium

C21H16NO2+ — CID 169309271

IUPAC3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium
SMILESCc1ccccc1-c1oc2c3oc4ccccc4c3ccc2[n+]1C
InChIInChI=1S/C21H16NO2/c1-13-7-3-4-8-14(13)21-22(2)17-12-11-16-15-9-5-6-10-18(15)23-19(16)20(17)24-21/h3-12H,1-2H3/q+1
InChIKeyVDVALSRHXFSGHD-UHFFFAOYSA-N
MW314.36 g/mol
LogP5.13
Rot. Bonds1

About 3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium

3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium (PubChem CID 169309271) has the molecular formula C21H16NO2+ and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium
PubChem CID169309271
Molecular FormulaC21H16NO2+
Molecular Weight314.36 g/mol
Exact Mass314.12
IUPAC Name3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium
SMILESCc1ccccc1-c1oc2c3oc4ccccc4c3ccc2[n+]1C
InChIInChI=1S/C21H16NO2/c1-13-7-3-4-8-14(13)21-22(2)17-12-11-16-15-9-5-6-10-18(15)23-19(16)20(17)24-21/h3-12H,1-2H3/q+1
InChIKeyVDVALSRHXFSGHD-UHFFFAOYSA-N
XLogP5.13
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(2-methylphenyl)-[1]benzofuro[2,3-d][1,3]oxazol-3-ium
CID 164756828
4-dibenzofuran-3-yl-1-methyl-2,6-bis(2-methylphenyl)pyridin-1-ium
CID 170244640
2-(2-methylphenyl)dibenzofuran
CID 118188503
20-methyl-21-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-15,22-dioxa-20-azoniahexacyclo[12.10.0.03,12.04,9.016,24.019,23]tetracosa-1(14),2,4,6,8,10,12,16(24),17,19(23),20-undecaene
CID 177124518
2-bromo-6-(2-methylphenyl)dibenzofuran
CID 130421075
ethane;1-methyl-2-(2-methylphenyl)naphtho[1,2-b][1]benzofuran
CID 144645370
6-[8-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)dibenzofuran-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 142487676
14-methyl-13-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140871315
4-[3-[10-(2-methylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 143811472
16,25-dimethyl-17,24-bis(2-methylphenyl)-5,36-dioxanonacyclo[25.11.0.02,14.04,12.06,11.015,20.021,26.029,37.030,35]octatriaconta-1(27),2(14),3,6,8,10,12,15(20),16,18,21(26),22,24,28,30,32,34,37-octadecaene
CID 146383193
4-(11-dibenzofuran-4-yl-6,7-dimethyltriphenylen-2-yl)dibenzofuran
CID 144568493
6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile
CID 176767756

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium?
The IUPAC name of 3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium (CID 169309271) is 3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium.
What is the SMILES notation for 3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium?
The canonical SMILES for 3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium is Cc1ccccc1-c1oc2c3oc4ccccc4c3ccc2[n+]1C.
What is the InChIKey of 3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium?
The InChIKey is VDVALSRHXFSGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16NO2/c1-13-7-3-4-8-14(13)21-22(2)17-12-11-16-15-9-5-6-10-18(15)23-19(16)20(17)24-21/h3-12H,1-2H3/q+1.
What are the key properties of 3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium?
3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium has a molecular weight of 314.36 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium is sourced from PubChem (CID 169309271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).